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Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments
[post]
2020
unpublished
The basicity constant, or pK<sub>b</sub>, is an intrinsic physical property of bases that gives a measure of its proton affinity in macroscopic environments. While the pKb is typically defined in reference to the bulk aqueous phase, several studies have suggested that this value can differ significantly at the air-water interface (which can have significant ramifications for particle surface chemistry and aerosol growth modeling). To provide mechanistic insight into surface proton affinity, we
doi:10.26434/chemrxiv.12998645.v2
fatcat:grhlf2hizvbqzkieugs6j7j6xq